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Tb2Dy(YP2)3

Alexandria ALEX

Alex-ID: agm035106931 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy(YP2)3
Alex-ID
agm035106931
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.08
ų
Cell a
8.9808
Å
Cell b
8.9808
Å
Cell c
8.0361
Å
α angle
77.07
°
β angle
77.07
°
γ angle
25.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy(YP2)3
Tb
2.00 · 16.7%
Dy
1.00 · 8.3%
Y
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-1.6214
eV/atom
Corrected total energy
-85.1732
eV
Raw total energy
-85.1732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.2277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Tb3YP4 DyY3P4 Dy3YP4

Computed at

2024-08-24 23:44:53.506013

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm035106931).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm035106931
data_agm035106931
_cell_length_a     8.98076
_cell_length_b     8.98076
_cell_length_c     8.03613
_cell_angle_alpha  77.07429
_cell_angle_beta   77.07429
_cell_angle_gamma  25.85223
_cell_volume       275.08144
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.83341 0.83341 0.83319 1.00000
  Tb2 Tb 0.16659 0.16659 0.16681 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.16667 0.16667 0.66662 1.00000
  Y3 Y 0.83333 0.83333 0.33338 1.00000
  P1 P 0.66637 0.66637 0.91646 1.00000
  P2 P 0.66662 0.66662 0.41713 1.00000
  P3 P 0.33363 0.33363 0.08354 1.00000
  P4 P 0.99981 0.99981 0.24962 1.00000
  P5 P 0.00019 0.00019 0.75038 1.00000
  P6 P 0.33338 0.33338 0.58287 1.00000
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